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Composition-Explicit Distillation Curves for Mixtures of Gasoline with Four-Carbon Alcohols (Butanols)

March 9, 2009

Author(s)

Thomas J. Bruno, Arron Wolk, Alexander Naydich

Interest in the domestic production of bio-derived fuels, sparked by the high cost of petroleum crude oil, has lead to consideration of fluids to replace or extend conventional petroleum derived fuels. While ethanol as a gasoline extender has received a

Ionic Hydrogen bond Networks and Ion Solvation 1. An Efficient Monte Carlo / Quantum Mechanical Method for Structural Search and Energy Computation: Ammonium / Water

February 25, 2009

Author(s)

Yi-Lei Zhao, Michael Mautner, Carlos A. Gonzalez

Hydrogen bond networks about solvated ions can form many alternative structures, requiring extensive conformational searches with accurate but affordable energy computation. Combining Monte Carlo searches with the OPLS-AA force field plus geometry

Kinetic Barriers of H-Atom Transfer Reactions in Alkyl, Allylic, and Oxoallylic Radicals, as Calculated by Composite Ab Initio Methods

February 18, 2009

Author(s)

Carrigan J. Hayes, Donald R. Burgess Jr.

Composite ab initio and density functional theory (DFT) methods were used to explore internal hydrogen-atom transfers in a variety of primary, secondary, and tertiary alkyl and functionalized radicals with implications for combustion environments. The

Revised d 34 S Reference Values for IAEA Sulfur Isotope Reference Materials S-2 and S-3

February 7, 2009

Author(s)

Jacqueline L. Mann, Robert D. Vocke Jr., William R. Kelly

Revised δ 34S reference values with associated expanded uncertainties (95% confidence interval (C.I.)) are presented for he sulfur isotope reference materials IAEA-S-2 (22.62 ±0.16{0/00}). These revised values are determined using two relative-difference

SEABIRD TISSUE ARCHIVAL AND MONITORING PROJECT: Egg Collections and Analytical Results for 2002-2005

February 5, 2009

Author(s)

Stacy S. Schuur, Paul R. Becker, Russell D. Day, Michael B. Ellisor, Aurore Guichard, Amanda J. Moors, David Point, Rebecca S. Pugh, David G. Roseneau

The Seabird Tissue Archival and Monitoring Project (STAMP) has continued to collect and bank murre and gull eggs to obtain new information on chlorinated pesticides, polychlorinated biphenyls (PCBs), brominated flame retardants, mercury, and organotin

Thermal Decomposition Kinetics of Propylcyclohexane

January 21, 2009

Author(s)

Jason A. Widegren, Thomas J. Bruno

As part of a large-scale thermophysical property measurement project, the decomposition kinetics of propylcyclohexane was investigated. Decomposition reactions were performed at 375, 400, 425, and 450 °C in stainless steel ampoule reactors. At each

Striped Domains at the Pentacene:C 60 Interface

January 12, 2009

Author(s)

Dan B. Dougherty, W Jin, J Cullen, J Reutt-Robey, Steven W. Robey

STM observations of the initial growth stages of the first layer of pentacene on a monolayer film of C60 on Ag(111) are presented. Pentacene films nucleate and grow with molecules standing up at the Pentacene:C60 interface similar to the well known thin

Inducing analytical orthogonality in tungsten oxide-based microsensors using materials structure and dynamic temperature control

January 4, 2009

Author(s)

Kurt D. Benkstein, Baranidharan Raman, David L. Lahr, John E. Bonevich, Stephen Semancik

Variable Temperature Scanning Tunneling Microscopy of Pentacene Monolayer and Bilayer Phases on Ag(111)

December 25, 2008

Author(s)

Dan B. Dougherty, Jim Wei, William Cullen, Janice Reutt-Robey, Steven W. Robey

Pentacene deposited onto a Ag(111) surface at 300 K is studied using scanning tunneling microscopy at temperatures of 300 K and 50 K. At 300 K, ordered pentacene structures nucleate at Ag step edges (Phys. Rev. B 2005, 72, 115430) and are

Phosphine Polymerization by Nitric Oxide: Experimental Characterization and Theoretical Predictions of Mechanism

December 22, 2008

Author(s)

Yi-Lei Zhao, Jason W. Flora, Stephen Garrison, Carlos A. Gonzalez, K. N. Houk, Manuel Marquez

A yellow solid material [PxHy] has been obtained in the reaction of phosphine (PH3) and nitric oxide (NO) at room temperature, and characterized by TGA-MS and ATR-FTIR, along with the previous SEM and X-ray fluorescence spectroscopy. In this work using

Rotationally resolved studies of S0 and the exciton coupled S1 /S2 origin regions of diphenylmethane and the d12 isotopologue

December 9, 2008

Author(s)

Jaime Stearns, Aloke Das, Talitha Selby, Timothy Zwier, David F. Plusquellic

Resonant two-photon ionization (R2PI) and dispersed fluorescence (DF) spectroscopy are used to examine the role of torsional motions in the electronic structure of diphenylmethane (DPM) near the exciton split S1 and S2 origins at 266 nm. Three of the four

Variability of The Rocket Propellants RP-1, RP-2, and TS-5: Application of a Composition- and Enthalpy-Explicit Distillation Curve Method

December 3, 2008

Author(s)

Lisa S. Ott, Amelia B. Hadler, Thomas J. Bruno

We have recently introduced several important improvements in the measurement of distillation curves for complex fluids. This method is a significant improvement over current approaches, featuring a composition-explicit data channel for each distillate

Determination of Polybrominated Diphenyl Ether Congeners by Gas Chromatography Inductively Coupled Plasma Mass Spectrometry

December 1, 2008

Author(s)

John R. Kucklick, William C. Davis

Polybrominated diphenyl ethers (PBDEs) are widely-used as flame retardants in electronic devices and upholstery. These are mobile in the environment, persistent, and bioaccumulative and are frequently found at low (pg/g) concentrations in many

Measurements of Air Jet Removal Efficiencies of Spherical Particles from Cloth and Planar Surfaces

December 1, 2008

Author(s)

Robert A. Fletcher, Nathanael Briggs, Erin Ferguson, J Greg Gillen

Experiments were conducted to determine particle removal efficiencies from surfaces due to air jet impingement. We utilize monodisperse fluorescent polymer spheres ranging from 1 μm to 45 μm diameter distributed on polycarbonate surfaces and muslin cloth

Pair correlation functions of simple solutes in a Lennard-Jones solvent

November 20, 2008

Author(s)

Yehuda A. Ben Naim, Vincent K. Shen

We have calculated the pair correlation functions for several binary mixtures composed of simple solutes in a Lennard-Jones solvent. In particular, we have studied the solute-solute pair correlation functions and their dependence on the total density, the

Thermal Decomposition of RP-1, RP-2, and Mixtures of RP-2 With Stabilizing Additives

November 3, 2008

Author(s)

Jason A. Widegren, Thomas J. Bruno

----- FOR POLICY REVIEW ONLY ----- The thermal decomposition of RP-1, RP-2, and mixtures of RP-2 with three different additives has been investigated. The mixtures with RP-2 contained 5% 1,2,3,4-tetrahydronaphthalene (tetralin), 5% 1,2,3,4

Thermodynamic properties of tert-butylbenzene and 1,4-di-tert-butylbenzene

November 1, 2008

Author(s)

Robert D. Chirico, William Steele

Heat capacities, enthalpies of phase transitions, and derived thermodynamic properties in the temperature range 5 < (T/K) < 442 were determined with adibatic calorimetry for tert-butylbenzene (TBB) {Chemical Abstracts Service registry number (CASRN) [98-06

Multichannel Decomposition and Isomerization of Octyl Radicals

October 9, 2008

Author(s)

Wing Tsang, William S. McGivern, Jeffrey A. Manion

The thermal cracking patterns from the decomposition and isomerization of octyl-1 radicals have been determined from the pyrolysis of n-octyl iodide in single pulse shock tube experiments at temperatures in the 850-1000 K range and pressures near 2 bar

Findings and Recommendations from the Joint NIST/AFRL Workshop on Rocket Propellants and Hypersonic Vehicle Fuels

September 25, 2008

Author(s)

Thomas J. Bruno, Matt Billingsley, Ron Bates

The Joint NIST/AFRL Workshop on Rocket Propellants and Hypersonic Vehicle Fuels was held on September 25 and 26, 2008 at the Boulder, Colorado laboratories of NIST. The workshop included oral presentations from staff* of NIST, AFRL, CPIAC, NASA, Stanford

The Electric And Magnetic Susceptibilities Of Gaseos Oxygen: Comparisons Of New Measurements and Modern Theory

September 25, 2008

Author(s)

Michael R. Moldover, E May, James W. Schmidt

We used a cross capacitor to measure the relative dielectric permittivity ε r of O 2 at 273 K, 293 K, and 323 K and at pressures up to 6.5 MPa. Simultaneously we measured oxygen's complex refractive index n using a quasi-spherical cavity resonator at

Composition-Explicit Distillation Curves of Diesel Fuel with Glycol Ether and Glycol Ester Oxygenates: Fuel Analysis Metrology to Enable Decreased Particulate Emissions

September 17, 2008

Author(s)

Beverly L. Smith, Lisa S. Ott, Thomas J. Bruno

We have recently introduced several important improvements in the measurement of distillation curves for complex fluids. The modifications to the classical measurement provide for (1) a composition explicit data channel for each distillate fraction (for

Experimental Test of the Sidney Young Equation for the Presentation of Distillation Curves

September 15, 2008

Author(s)

Thomas J. Bruno, Lisa S. Ott, Beverly L. Smith

The distillation (or boiling) curve of a complex fluid is a critically important indicator of the bulk behavior or response of the fluid. For this reason, the distillation curve, usually presented graphically as boiling temperature against volume fraction

Natural Gas Flow Calibration Service

August 1, 2008

Author(s)

Aaron N. Johnson

This document describes NIST's high pressure natural gas flow calibration service (NGFCS). Flow calibrations are conducted offsite at the Colorado Experimental Engineering Station Incorporated (CEESI) in Garner, Iowa. A parallel array of nine turbine meter

Complex micropatterning of periodic structures on elastomeric surfaces

July 10, 2008

Author(s)

Arnaud Chiche, Christopher Stafford, J Cabral

We report a simple methodology to fabricate complex sub-micron periodic structures in poly(dimethylsiloxane) over large surface areas (several cm2). Single-frequency, uni- and multi-axial sinusoidal surface modulations, with tunable amplitude and

Composition-Explicit Distillation Curves of Commercial Biodiesel Fuels: Comparison of Petroleum-Derived Fuel with B20 and B100

July 2, 2008

Author(s)

Beverly L. Smith, Lisa S. Ott, Thomas J. Bruno

We have recently introduced several important improvements in the measurement of distillation curves for complex fluids. The modifications provide for (1) a composition explicit data channel for each distillate fraction (for both qualitative and